(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide

C19H19BrClN3O2S — CID 90675497

IUPAC(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1ccco1.O
InChIInChI=1S/C19H16ClN3OS.BrH.H2O/c1-2-12-23-18(15-7-9-16(20)10-8-15)14-25-19(23)22-21-11-3-5-17-6-4-13-24-17;;/h2-11,13-14H,1,12H2;1H;1H2/b5-3+,21-11+,22-19-;;
InChIKeyDEUPQSNSERZQJD-PXGVIBGPSA-N
MW468.80 g/mol
LogP5.00
Rot. Bonds6

About (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide

(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide (PubChem CID 90675497) has the molecular formula C19H19BrClN3O2S and a molecular weight of 468.80 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide
PubChem CID90675497
Molecular FormulaC19H19BrClN3O2S
Molecular Weight468.80 g/mol
Exact Mass467.01
IUPAC Name(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1ccco1.O
InChIInChI=1S/C19H16ClN3OS.BrH.H2O/c1-2-12-23-18(15-7-9-16(20)10-8-15)14-25-19(23)22-21-11-3-5-17-6-4-13-24-17;;/h2-11,13-14H,1,12H2;1H;1H2/b5-3+,21-11+,22-19-;;
InChIKeyDEUPQSNSERZQJD-PXGVIBGPSA-N
XLogP5.00
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide?
The IUPAC name of (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide (CID 90675497) is (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide?
The canonical SMILES for (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide is Br.C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1ccco1.O.
What is the InChIKey of (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide?
The InChIKey is DEUPQSNSERZQJD-PXGVIBGPSA-N. The full InChI is InChI=1S/C19H16ClN3OS.BrH.H2O/c1-2-12-23-18(15-7-9-16(20)10-8-15)14-25-19(23)22-21-11-3-5-17-6-4-13-24-17;;/h2-11,13-14H,1,12H2;1H;1H2/b5-3+,21-11+,22-19-;;.
What are the key properties of (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide?
(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide has a molecular weight of 468.80 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide is sourced from PubChem (CID 90675497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).